smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc([N+](=O)[O-])c1NC[C@H]1CCN1C ZINC000712605185 712436779 /nfs/dbraw/zinc/43/67/79/712436779.db2.gz KYYMCIWFVOLURL-SNVBAGLBSA-N 0 1 235.287 2.019 20 5 BEBDMN Cc1ccc([N+](=O)[O-])c(NC[C@@H]2CCN2C)c1 ZINC000712610271 712437565 /nfs/dbraw/zinc/43/75/65/712437565.db2.gz YKNCYUPHWULORJ-JTQLQIEISA-N 0 1 235.287 2.019 20 5 BEBDMN O=[N+]([O-])c1nc[nH]c1-c1nnc(C2CCCC2)o1 ZINC001257568476 971453104 /nfs/dbraw/zinc/45/31/04/971453104.db2.gz XFWMZNFDOPHFFZ-UHFFFAOYSA-N 0 1 249.230 2.026 20 5 BEBDMN O=[N+]([O-])c1cccc(Nc2ccnc(CO)c2)c1 ZINC001204440360 966996303 /nfs/dbraw/zinc/99/63/03/966996303.db2.gz VRWOGKCFZOGQEM-UHFFFAOYSA-N 0 1 245.238 2.226 20 5 BEBDMN Cc1ncc(Nc2ccccc2[N+](=O)[O-])n1C ZINC001206158297 968098420 /nfs/dbraw/zinc/09/84/20/968098420.db2.gz VNLSWTOZSOGAEB-UHFFFAOYSA-N 0 1 232.243 2.380 20 5 BEBDMN CCCc1nnc(-c2ccc(O)cc2[N+](=O)[O-])o1 ZINC001254026693 969453206 /nfs/dbraw/zinc/45/32/06/969453206.db2.gz YXEPZKNUMPJCCC-UHFFFAOYSA-N 0 1 249.226 2.303 20 5 BEBDMN Cc1ccc(Nc2nnco2)cc1[N+](=O)[O-] ZINC001213660265 970369890 /nfs/dbraw/zinc/36/98/90/970369890.db2.gz ZMPCREVCUOIJLB-UHFFFAOYSA-N 0 1 220.188 2.030 20 5 BEBDMN CCN(CC[N+](=O)[O-])[C@H](C)Cc1ccsc1 ZINC001332912245 975319359 /nfs/dbraw/zinc/31/93/59/975319359.db2.gz SYLDKOOJSXCFLM-SNVBAGLBSA-N 0 1 242.344 2.278 20 5 BEBDMN Cc1cc(O)c([N+](=O)[O-])c(O[C@@H]2C=CCC2)n1 ZINC001231264074 977546384 /nfs/dbraw/zinc/54/63/84/977546384.db2.gz OKPSKNQFIPSGFR-MRVPVSSYSA-N 0 1 236.227 2.101 20 5 BEBDMN COc1ccc(Nc2ccncc2)cc1[N+](=O)[O-] ZINC001176360103 978050311 /nfs/dbraw/zinc/05/03/11/978050311.db2.gz SZAYGSOGOIAEIL-UHFFFAOYSA-N 0 1 245.238 2.164 20 5 BEBDMN Cc1noc(CN[C@@H](C)C2(C)CC2)c1[N+](=O)[O-] ZINC001198407183 982707541 /nfs/dbraw/zinc/70/75/41/982707541.db2.gz RWUBUKGCDMIOCF-QMMMGPOBSA-N 0 1 239.275 2.169 20 5 BEBDMN CC[C@@H]1Cc2ccccc2CN1CC[N+](=O)[O-] ZINC001119819701 989429384 /nfs/dbraw/zinc/42/93/84/989429384.db2.gz UOIDLUVCEOYDQY-CYBMUJFWSA-N 0 1 234.299 2.100 20 5 BEBDMN Cc1cc(NCCN2CCC2)ccc1[N+](=O)[O-] ZINC000356744333 178161221 /nfs/dbraw/zinc/16/12/21/178161221.db2.gz OJPHYXICUHVKFM-UHFFFAOYSA-N 0 1 235.287 2.021 20 5 BEBDMN Cc1ccc(CN[C@H](C)CF)cc1[N+](=O)[O-] ZINC000288499153 178630328 /nfs/dbraw/zinc/63/03/28/178630328.db2.gz RSHMCCIPHDZKSA-SECBINFHSA-N 0 1 226.251 2.351 20 5 BEBDMN O=[N+]([O-])c1ccc([O-])cc1C[N@@H+]1C[C@@H]2CCC[C@H]21 ZINC000611271846 344442427 /nfs/dbraw/zinc/44/24/27/344442427.db2.gz FCGOPTJDNSGQLN-JOYOIKCWSA-N 0 1 248.282 2.285 20 5 BEBDMN O=[N+]([O-])c1ccc([O-])cc1C[N@H+]1C[C@@H]2CCC[C@H]21 ZINC000611271846 344442428 /nfs/dbraw/zinc/44/24/28/344442428.db2.gz FCGOPTJDNSGQLN-JOYOIKCWSA-N 0 1 248.282 2.285 20 5 BEBDMN Cc1cc(CNc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000611370655 344489785 /nfs/dbraw/zinc/48/97/85/344489785.db2.gz GGMVDORHTBCWCA-UHFFFAOYSA-N 0 1 232.243 2.238 20 5 BEBDMN CCN(Cc1onc(C)c1[N+](=O)[O-])CC(C)C ZINC000595293792 348215200 /nfs/dbraw/zinc/21/52/00/348215200.db2.gz AOAUBFQOIVPJOI-UHFFFAOYSA-N 0 1 241.291 2.369 20 5 BEBDMN CC[C@@H](C)[C@H](C)NCc1onc(C)c1[N+](=O)[O-] ZINC000595419009 348244407 /nfs/dbraw/zinc/24/44/07/348244407.db2.gz VYRUOOWAGZYVBO-SFYZADRCSA-N 0 1 241.291 2.415 20 5 BEBDMN O=[N+]([O-])c1ccc([O-])cc1C[N@H+]1CC[C@H]2C[C@H]2C1 ZINC000595807795 348349062 /nfs/dbraw/zinc/34/90/62/348349062.db2.gz AORAGGZSLBGASI-UWVGGRQHSA-N 0 1 248.282 2.142 20 5 BEBDMN O=[N+]([O-])c1ccc(CN2CC=CCC2)cc1 ZINC000059615455 355621533 /nfs/dbraw/zinc/62/15/33/355621533.db2.gz YPHUHTOXWMRNQH-UHFFFAOYSA-N 0 1 218.256 2.357 20 5 BEBDMN O=[N+]([O-])c1ccc(CNCc2cncs2)cc1 ZINC000054788126 358873633 /nfs/dbraw/zinc/87/36/33/358873633.db2.gz CGJWYMCXKZCVIF-UHFFFAOYSA-N 0 1 249.295 2.341 20 5 BEBDMN Cc1[nH]n(-c2cccc([N+](=O)[O-])c2C)c(=O)c1C ZINC000601939469 371776696 /nfs/dbraw/zinc/77/66/96/371776696.db2.gz KXOQGEVYFUIKMP-SSDOTTSWSA-N 0 1 247.254 2.262 20 5 BEBDMN CC[C@H](CNCc1csc([N+](=O)[O-])c1)OC ZINC000289948537 384527019 /nfs/dbraw/zinc/52/70/19/384527019.db2.gz XJUBKXKETQXHCR-SECBINFHSA-N 0 1 244.316 2.171 20 5 BEBDMN O=[N+]([O-])c1cccc(CSc2cn[nH]n2)c1 ZINC000177375738 385234783 /nfs/dbraw/zinc/23/47/83/385234783.db2.gz QHRJZWYZZRTNDH-UHFFFAOYSA-N 0 1 236.256 2.005 20 5 BEBDMN O=[N+]([O-])c1ccccc1NCCN1CC=CCC1 ZINC000280154531 385265519 /nfs/dbraw/zinc/26/55/19/385265519.db2.gz FZUFBDXOUNWDOF-UHFFFAOYSA-N 0 1 247.298 2.269 20 5 BEBDMN Cc1noc(CN2CCCC2(C)C)c1[N+](=O)[O-] ZINC000595309396 388381117 /nfs/dbraw/zinc/38/11/17/388381117.db2.gz SDESALCUXTZEOS-UHFFFAOYSA-N 0 1 239.275 2.266 20 5 BEBDMN CC[C@H]1CC[N@@H+]1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000332045960 388782831 /nfs/dbraw/zinc/78/28/31/388782831.db2.gz YXMRBNPRFKYLEV-JTQLQIEISA-N 0 1 236.271 2.285 20 5 BEBDMN CC[C@H]1CC[N@H+]1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000332045960 388782836 /nfs/dbraw/zinc/78/28/36/388782836.db2.gz YXMRBNPRFKYLEV-JTQLQIEISA-N 0 1 236.271 2.285 20 5 BEBDMN Cc1cc(N2CCN(C)C[C@H]2C)ccc1[N+](=O)[O-] ZINC000356831295 132272226 /nfs/dbraw/zinc/27/22/26/132272226.db2.gz VCYGYUVNTOAATG-LLVKDONJSA-N 0 1 249.314 2.044 20 5 BEBDMN C[C@@H]1[C@H](C)N(C)CCN1c1ccccc1[N+](=O)[O-] ZINC000356796655 132272492 /nfs/dbraw/zinc/27/24/92/132272492.db2.gz RDGCQBCZFGXMLC-WDEREUQCSA-N 0 1 249.314 2.124 20 5 BEBDMN O=[N+]([O-])c1ccccc1CN[C@@H]1C[C@@H]1C(F)F ZINC000342227360 135253735 /nfs/dbraw/zinc/25/37/35/135253735.db2.gz YOSPWRVVQIVOMJ-DTWKUNHWSA-N 0 1 242.225 2.338 20 5 BEBDMN O=[N+]([O-])c1ccccc1CN[C@@H]1C[C@H]1C(F)F ZINC000342227363 135254094 /nfs/dbraw/zinc/25/40/94/135254094.db2.gz YOSPWRVVQIVOMJ-RKDXNWHRSA-N 0 1 242.225 2.338 20 5 BEBDMN O=[N+]([O-])c1cc(CN[C@@H]2C[C@H]2C(F)F)cs1 ZINC000348220276 136047271 /nfs/dbraw/zinc/04/72/71/136047271.db2.gz NCNXOLHEQSTYCF-RNFRBKRXSA-N 0 1 248.254 2.400 20 5 BEBDMN C[C@@H]1CN(Cc2cccc([N+](=O)[O-])c2)[C@@H]1C ZINC000293397859 176305412 /nfs/dbraw/zinc/30/54/12/176305412.db2.gz LISQJWJHUZINLW-NXEZZACHSA-N 0 1 220.272 2.435 20 5 BEBDMN C[C@H]1CCC[N@H+]1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000330446618 177111069 /nfs/dbraw/zinc/11/10/69/177111069.db2.gz DYNJMESOIBECMN-VIFPVBQESA-N 0 1 236.271 2.285 20 5 BEBDMN C[C@@H]1[C@@H](C)CN1Cc1cccc([N+](=O)[O-])c1 ZINC000293397866 177265485 /nfs/dbraw/zinc/26/54/85/177265485.db2.gz LISQJWJHUZINLW-VHSXEESVSA-N 0 1 220.272 2.435 20 5 BEBDMN O=[N+]([O-])c1ccc(CCN2CC[C@H](F)C2)cc1 ZINC000451190953 323142592 /nfs/dbraw/zinc/14/25/92/323142592.db2.gz QUJDLIWEBWXJLD-NSHDSACASA-N 0 1 238.262 2.181 20 5 BEBDMN CC[C@@H](C)N(C(=O)[C@@H]1CC1[N+](=O)[O-])[C@@H](C)CC ZINC000841171939 583389149 /nfs/dbraw/zinc/38/91/49/583389149.db2.gz BJPRMWKLUPKJAR-LMLFDSFASA-N 0 1 242.319 2.077 20 5 BEBDMN Cc1ccc2nc(SCC[N+](=O)[O-])[nH]c2c1 ZINC000901377643 584435394 /nfs/dbraw/zinc/43/53/94/584435394.db2.gz QYHHROJDOLQPGE-UHFFFAOYSA-N 0 1 237.284 2.240 20 5 BEBDMN CCCC[C@H](CCC)NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000839698588 585335567 /nfs/dbraw/zinc/33/55/67/585335567.db2.gz QQTNLLKRXUNVBV-HBNTYKKESA-N 0 1 242.319 2.127 20 5 BEBDMN Cc1nn(CN(C)[C@@H](C)C(C)C)cc1[N+](=O)[O-] ZINC000779860337 585769172 /nfs/dbraw/zinc/76/91/72/585769172.db2.gz XCNROUFPEMXYPJ-JTQLQIEISA-N 0 1 240.307 2.034 20 5 BEBDMN CC(F)(F)CCOC(=O)c1ccc([N+](=O)[O-])[nH]1 ZINC000797235483 586124565 /nfs/dbraw/zinc/12/45/65/586124565.db2.gz WZQWNNNVFPDLDU-UHFFFAOYSA-N 0 1 248.185 2.125 20 5 BEBDMN CC[C@@H]1CCCC[C@H]1OC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000841000393 587934007 /nfs/dbraw/zinc/93/40/07/587934007.db2.gz AHGOMIWUOKOKRS-GWOFURMSSA-N 0 1 241.287 2.164 20 5 BEBDMN CC[C@@H](C)[C@@H](CC)OC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000842374923 588022526 /nfs/dbraw/zinc/02/25/26/588022526.db2.gz ZNXMYBKDRRQFIR-ZYUZMQFOSA-N 0 1 229.276 2.020 20 5 BEBDMN C[C@@H]1CC[C@H](C)[C@H](OC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000842373871 588022718 /nfs/dbraw/zinc/02/27/18/588022718.db2.gz HCBZRDKMZUJXCS-RCZSTQMZSA-N 0 1 241.287 2.020 20 5 BEBDMN CC[C@@H](CCC(C)C)OC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000847739855 588328649 /nfs/dbraw/zinc/32/86/49/588328649.db2.gz JIBOLRWZYJXLSA-HBNTYKKESA-N 0 1 243.303 2.410 20 5 BEBDMN O=[N+]([O-])c1ncccc1CN1C2CCC1CC2 ZINC000885949181 592113772 /nfs/dbraw/zinc/11/37/72/592113772.db2.gz QCWJBNSHXQFOLK-UHFFFAOYSA-N 0 1 233.271 2.117 20 5 BEBDMN CC[C@@H]1CCCN1Cc1cccnc1[N+](=O)[O-] ZINC000885984145 592122207 /nfs/dbraw/zinc/12/22/07/592122207.db2.gz YJAFHRNYWGUOKC-LLVKDONJSA-N 0 1 235.287 2.364 20 5 BEBDMN CC[C@H](C)CN(C)Cc1cccnc1[N+](=O)[O-] ZINC000886005399 592128723 /nfs/dbraw/zinc/12/87/23/592128723.db2.gz ADHGSFAKNFNLJO-JTQLQIEISA-N 0 1 237.303 2.468 20 5 BEBDMN C[C@@H]1CCN(Cc2cccnc2[N+](=O)[O-])[C@H]1C ZINC000886032569 592136792 /nfs/dbraw/zinc/13/67/92/592136792.db2.gz JCYHEDXBJNHKMR-ZJUUUORDSA-N 0 1 235.287 2.220 20 5 BEBDMN CN(CCC1CC1)Cc1cccnc1[N+](=O)[O-] ZINC000886081691 592144246 /nfs/dbraw/zinc/14/42/46/592144246.db2.gz VTTUIPGRJZOOHJ-UHFFFAOYSA-N 0 1 235.287 2.222 20 5 BEBDMN Cc1cccc([C@@H](C)NCC[N+](=O)[O-])c1C ZINC000309508010 632435282 /nfs/dbraw/zinc/43/52/82/632435282.db2.gz WLFSESPFYIADLI-LLVKDONJSA-N 0 1 222.288 2.231 20 5 BEBDMN O=[N+]([O-])CCNCc1ccccc1C(F)(F)F ZINC000905040020 637558959 /nfs/dbraw/zinc/55/89/59/637558959.db2.gz YHAUGOPKUDJFGR-UHFFFAOYSA-N 0 1 248.204 2.072 20 5 BEBDMN CCSc1cccc(CNCC[N+](=O)[O-])c1 ZINC000905261492 637715501 /nfs/dbraw/zinc/71/55/01/637715501.db2.gz HMNOPUGQIMJZPB-UHFFFAOYSA-N 0 1 240.328 2.165 20 5 BEBDMN CCCN(CC[N+](=O)[O-])Cc1ccc(C)cc1 ZINC000929144443 645970033 /nfs/dbraw/zinc/97/00/33/645970033.db2.gz FOIGTTLJCGZMSI-UHFFFAOYSA-N 0 1 236.315 2.484 20 5 BEBDMN CCN(CC[N+](=O)[O-])Cc1ccc(C)cc1 ZINC000929380109 646104162 /nfs/dbraw/zinc/10/41/62/646104162.db2.gz XYJUHAPNPJZYBV-UHFFFAOYSA-N 0 1 222.288 2.094 20 5 BEBDMN O=[N+]([O-])CCN(C1CC1)[C@H]1CCc2ccccc21 ZINC000929889981 646367966 /nfs/dbraw/zinc/36/79/66/646367966.db2.gz KSRIKUCDOZGQOT-AWEZNQCLSA-N 0 1 246.310 2.415 20 5 BEBDMN CCN1CC[C@H]1CNc1ccccc1[N+](=O)[O-] ZINC000712597621 712435850 /nfs/dbraw/zinc/43/58/50/712435850.db2.gz YWTUNEGPGPMJBP-JTQLQIEISA-N 0 1 235.287 2.101 20 5 BEBDMN Cc1cc(NC[C@@H]2CCN2C)ccc1[N+](=O)[O-] ZINC000712609633 712437622 /nfs/dbraw/zinc/43/76/22/712437622.db2.gz WAQFWELHUAZRFL-NSHDSACASA-N 0 1 235.287 2.019 20 5 BEBDMN O=[N+]([O-])C[C@@H]1CC[C@@H](N[C@@H]2CCCC2(F)F)C1 ZINC001168984909 969302587 /nfs/dbraw/zinc/30/25/87/969302587.db2.gz RECVQBRBGXCFGH-OPRDCNLKSA-N 0 1 248.273 2.209 20 5 BEBDMN O=[N+]([O-])c1cc(Nc2ncco2)ccc1O ZINC001210392580 969882515 /nfs/dbraw/zinc/88/25/15/969882515.db2.gz HCNAVEKQDXRYJB-UHFFFAOYSA-N 0 1 221.172 2.032 20 5 BEBDMN Cc1ccc([N+](=O)[O-])cc1Nc1ccncc1 ZINC001211284847 970215185 /nfs/dbraw/zinc/21/51/85/970215185.db2.gz PNPGJRPKYAEPJB-UHFFFAOYSA-N 0 1 229.239 2.464 20 5 BEBDMN Cc1nnc(Nc2cc([N+](=O)[O-])ccc2C)o1 ZINC001211284832 970218896 /nfs/dbraw/zinc/21/88/96/970218896.db2.gz ORPHLFHHEXOXFD-UHFFFAOYSA-N 0 1 234.215 2.338 20 5 BEBDMN CC[C@H](NCC[N+](=O)[O-])c1ccc(F)cc1 ZINC001332835189 1169969070 /nfs/dbraw/zinc/96/90/70/1169969070.db2.gz HCGLTTSJCPYWLH-NSHDSACASA-N 0 1 226.251 2.143 20 5 BEBDMN C[C@@H](Cc1ccc([N+](=O)[O-])cc1)N(C)CCF ZINC001173238448 975161215 /nfs/dbraw/zinc/16/12/15/975161215.db2.gz SRESRRQYXFTXSI-JTQLQIEISA-N 0 1 240.278 2.427 20 5 BEBDMN Cc1ncn(C)c1Nc1cc(O)cc([N+](=O)[O-])c1 ZINC001199819196 983018376 /nfs/dbraw/zinc/01/83/76/983018376.db2.gz LZNRTSSUJKLXMY-UHFFFAOYSA-N 0 1 248.242 2.086 20 5 BEBDMN Cc1noc(CN2CC[C@@H](C)[C@H]2C)c1[N+](=O)[O-] ZINC000595342373 348233294 /nfs/dbraw/zinc/23/32/94/348233294.db2.gz CARWLUJWZXIHNZ-VXNVDRBHSA-N 0 1 239.275 2.122 20 5 BEBDMN Cc1noc(CN2CC[C@@H](C)[C@@H]2C)c1[N+](=O)[O-] ZINC000595342370 348233395 /nfs/dbraw/zinc/23/33/95/348233395.db2.gz CARWLUJWZXIHNZ-APPZFPTMSA-N 0 1 239.275 2.122 20 5 BEBDMN CC[C@@H](NCc1onc(C)c1[N+](=O)[O-])C1CC1 ZINC000595766963 348334933 /nfs/dbraw/zinc/33/49/33/348334933.db2.gz SSNQAKPFDFXORJ-SECBINFHSA-N 0 1 239.275 2.169 20 5 BEBDMN CC12CC(C1)C[N@H+]2Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000595919590 348401166 /nfs/dbraw/zinc/40/11/66/348401166.db2.gz KIUDYWSBWSCOFB-UHFFFAOYSA-N 0 1 248.282 2.285 20 5 BEBDMN O=[N+]([O-])c1cccc(SCc2nnc[nH]2)c1 ZINC001641121403 1172223917 /nfs/dbraw/zinc/22/39/17/1172223917.db2.gz JUHWYYDOAZCSHZ-UHFFFAOYSA-N 0 1 236.256 2.005 20 5 BEBDMN CCCN(C)Cc1ccc([N+](=O)[O-])cc1OC ZINC000430214212 201154536 /nfs/dbraw/zinc/15/45/36/201154536.db2.gz XRQLUUJWRJAGDU-UHFFFAOYSA-N 0 1 238.287 2.445 20 5 BEBDMN Cc1ccc([N+](=O)[O-])c(NCCN2CCC2)c1 ZINC000443884708 193032390 /nfs/dbraw/zinc/03/23/90/193032390.db2.gz YPEGKURRUSJLKN-UHFFFAOYSA-N 0 1 235.287 2.021 20 5 BEBDMN O=c1cc(C2CC2)[nH]n1-c1cccc([N+](=O)[O-])c1 ZINC000109525057 369492770 /nfs/dbraw/zinc/49/27/70/369492770.db2.gz AMWHIQFUYWTCDW-UHFFFAOYSA-N 0 1 245.238 2.098 20 5 BEBDMN Cc1[nH]ncc1CN(C)c1ccccc1[N+](=O)[O-] ZINC000601184452 371735421 /nfs/dbraw/zinc/73/54/21/371735421.db2.gz LRZNAZVCTDCMCK-UHFFFAOYSA-N 0 1 246.270 2.263 20 5 BEBDMN CO[C@@H](C)[C@H](C)NCc1csc([N+](=O)[O-])c1 ZINC000189113062 385099467 /nfs/dbraw/zinc/09/94/67/385099467.db2.gz BYDQLAPBHRYCCE-YUMQZZPRSA-N 0 1 244.316 2.169 20 5 BEBDMN CO[C@H](C)CN(C)Cc1ccccc1[N+](=O)[O-] ZINC000182016789 386020946 /nfs/dbraw/zinc/02/09/46/386020946.db2.gz GPQQGMNUVLLJGK-SNVBAGLBSA-N 0 1 238.287 2.062 20 5 BEBDMN CO[C@@H](C)CN(C)Cc1ccccc1[N+](=O)[O-] ZINC000182016774 386021319 /nfs/dbraw/zinc/02/13/19/386021319.db2.gz GPQQGMNUVLLJGK-JTQLQIEISA-N 0 1 238.287 2.062 20 5 BEBDMN CC[C@@H]1CN(C)CCN1c1ccccc1[N+](=O)[O-] ZINC000549641659 388396438 /nfs/dbraw/zinc/39/64/38/388396438.db2.gz VRHSLEZVOXNODS-LLVKDONJSA-N 0 1 249.314 2.125 20 5 BEBDMN CC[C@H]1CN(C)CCN1c1ccccc1[N+](=O)[O-] ZINC000549641660 388396829 /nfs/dbraw/zinc/39/68/29/388396829.db2.gz VRHSLEZVOXNODS-NSHDSACASA-N 0 1 249.314 2.125 20 5 BEBDMN O=[N+]([O-])c1cc(CN[C@H]2CC23CC3)cs1 ZINC000424184094 388695160 /nfs/dbraw/zinc/69/51/60/388695160.db2.gz LEHNHKCEMQHEAC-QMMMGPOBSA-N 0 1 224.285 2.298 20 5 BEBDMN CN1CCC(Nc2sccc2[N+](=O)[O-])CC1 ZINC000301977255 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ZINC000905269186 637730091 /nfs/dbraw/zinc/73/00/91/637730091.db2.gz VAINYRYDEMZURH-UHFFFAOYSA-N 0 1 244.241 2.165 20 5 BEBDMN O=C(OC1CCCC1)c1ccc([N+](=O)[O-])[nH]1 ZINC000920126383 642438730 /nfs/dbraw/zinc/43/87/30/642438730.db2.gz PVUOCZRJZBWAFS-UHFFFAOYSA-N 0 1 224.216 2.022 20 5 BEBDMN CC(C)N(CC[N+](=O)[O-])Cc1cccs1 ZINC000929339843 646083786 /nfs/dbraw/zinc/08/37/86/646083786.db2.gz OMEUZXDAGDIMCT-UHFFFAOYSA-N 0 1 228.317 2.235 20 5 BEBDMN O=[N+]([O-])CCN(C1CC1)[C@@H]1CCc2ccccc21 ZINC000929889982 646367503 /nfs/dbraw/zinc/36/75/03/646367503.db2.gz KSRIKUCDOZGQOT-CQSZACIVSA-N 0 1 246.310 2.415 20 5 BEBDMN C[C@@H](c1ccccc1)N(CC[N+](=O)[O-])C1CC1 ZINC000929906805 646370606 /nfs/dbraw/zinc/37/06/06/646370606.db2.gz YVPRGYNIUBSVHP-NSHDSACASA-N 0 1 234.299 2.489 20 5 BEBDMN O=[N+]([O-])CCNC1(c2ccc(F)cc2)CCC1 ZINC000929957381 646379855 /nfs/dbraw/zinc/37/98/55/646379855.db2.gz ZERJQLRSYDSFNF-UHFFFAOYSA-N 0 1 238.262 2.071 20 5 BEBDMN CCN1CC[C@@H]1CNc1ccccc1[N+](=O)[O-] ZINC000712597623 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O=[N+]([O-])c1ccccc1CN[C@H]1C=CCC1 ZINC000829348216 582856547 /nfs/dbraw/zinc/85/65/47/582856547.db2.gz RJYQDRGKBFCMGJ-NSHDSACASA-N 0 1 218.256 2.403 20 5 BEBDMN C[C@H]1CCC[C@@H](C2CN(CC[N+](=O)[O-])C2)C1 ZINC000899893133 584248792 /nfs/dbraw/zinc/24/87/92/584248792.db2.gz LNJFPBBJUIHKNB-WDEREUQCSA-N 0 1 226.320 2.021 20 5 BEBDMN C[C@@H]1CCC[C@H](C2CN(CC[N+](=O)[O-])C2)C1 ZINC000899893126 584248962 /nfs/dbraw/zinc/24/89/62/584248962.db2.gz LNJFPBBJUIHKNB-MNOVXSKESA-N 0 1 226.320 2.021 20 5 BEBDMN C[C@@H]1CN(Cc2cccnc2[N+](=O)[O-])C[C@H]1C ZINC000886028610 585036293 /nfs/dbraw/zinc/03/62/93/585036293.db2.gz TZHVIKXRKZQRDQ-NXEZZACHSA-N 0 1 235.287 2.078 20 5 BEBDMN C[C@H](OC(=O)c1ccc([N+](=O)[O-])[nH]1)C1CCC1 ZINC000747485531 585179605 /nfs/dbraw/zinc/17/96/05/585179605.db2.gz LHKQULMXYWIYBM-ZETCQYMHSA-N 0 1 238.243 2.268 20 5 BEBDMN COc1ccc(CN2CC[C@H]3C[C@H]32)cc1[N+](=O)[O-] ZINC000761100116 585409131 /nfs/dbraw/zinc/40/91/31/585409131.db2.gz YHQCMWBPIDXZOJ-WDEREUQCSA-N 0 1 248.282 2.198 20 5 BEBDMN CCC[C@@H](C)OC(=O)c1ccc([N+](=O)[O-])[nH]1 ZINC000786984081 585899746 /nfs/dbraw/zinc/89/97/46/585899746.db2.gz OYCAMRPFEUDMPX-SSDOTTSWSA-N 0 1 226.232 2.268 20 5 BEBDMN C[C@@H]1CCC[C@@H](OC(=O)[C@@H]2CC2[N+](=O)[O-])[C@@H]1C ZINC000841173406 587948333 /nfs/dbraw/zinc/94/83/33/587948333.db2.gz WLUYSTUHNJJLLA-ISUQUUIWSA-N 0 1 241.287 2.020 20 5 BEBDMN CC[C@@H]1CCC[C@H](OC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000842308084 588015646 /nfs/dbraw/zinc/01/56/46/588015646.db2.gz SWUSNDZLGXESIN-LMLFDSFASA-N 0 1 241.287 2.164 20 5 BEBDMN CC1(COC(=O)[C@@H]2CC2[N+](=O)[O-])CCCCC1 ZINC000842323747 588017567 /nfs/dbraw/zinc/01/75/67/588017567.db2.gz YNRROAFFAXGXPV-NXEZZACHSA-N 0 1 241.287 2.165 20 5 BEBDMN CCC[C@@H](C)[C@H](C)OC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000842341117 588019355 /nfs/dbraw/zinc/01/93/55/588019355.db2.gz WVNPCZKLUPDCFP-UTINFBMNSA-N 0 1 229.276 2.020 20 5 BEBDMN CC(C)C(COC(=O)[C@@H]1CC1[N+](=O)[O-])C(C)C ZINC000842354273 588021010 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O=C(OCc1ccccc1)c1ccc([N+](=O)[O-])[nH]1 ZINC000918489340 642203182 /nfs/dbraw/zinc/20/31/82/642203182.db2.gz WAXBFGNZPGBKAO-UHFFFAOYSA-N 0 1 246.222 2.280 20 5 BEBDMN O=[N+]([O-])c1ccc(CN2CCCC2)cc1F ZINC000087225956 644485198 /nfs/dbraw/zinc/48/51/98/644485198.db2.gz DJKZHSYAEXWWNK-UHFFFAOYSA-N 0 1 224.235 2.330 20 5 BEBDMN Cc1ccc(C[C@@H](C)N(C)CC[N+](=O)[O-])cc1 ZINC000929685990 646244260 /nfs/dbraw/zinc/24/42/60/646244260.db2.gz RLADJBLGALETPL-GFCCVEGCSA-N 0 1 236.315 2.135 20 5 BEBDMN O=[N+]([O-])CCN[C@H]1CCc2cc(Cl)ccc21 ZINC000899872629 711803872 /nfs/dbraw/zinc/80/38/72/711803872.db2.gz CRPKHEDFJDLJLP-NSHDSACASA-N 0 1 240.690 2.194 20 5 BEBDMN Cc1cccc([N+](=O)[O-])c1NC[C@@H]1CCN1C ZINC000712605184 712436605 /nfs/dbraw/zinc/43/66/05/712436605.db2.gz KYYMCIWFVOLURL-JTQLQIEISA-N 0 1 235.287 2.019 20 5 BEBDMN CCOC[C@H](C)Oc1cc(O)ccc1[N+](=O)[O-] ZINC001225491456 974528803 /nfs/dbraw/zinc/52/88/03/974528803.db2.gz ORURZEVIJFCYJV-QMMMGPOBSA-N 0 1 241.243 2.104 20 5 BEBDMN 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CC[N@@H+](CCOC)Cc1cccc([N+](=O)[O-])c1 ZINC000048040875 343704136 /nfs/dbraw/zinc/70/41/36/343704136.db2.gz FKFPIKONEOOTAB-UHFFFAOYSA-N 0 1 238.287 2.063 20 5 BEBDMN CCN1CCN(c2ccccc2[N+](=O)[O-])C[C@@H]1C ZINC000611084491 344246750 /nfs/dbraw/zinc/24/67/50/344246750.db2.gz BEGBEEMDANQRBZ-NSHDSACASA-N 0 1 249.314 2.125 20 5 BEBDMN Cc1noc(CN(C)[C@H](C)C(C)C)c1[N+](=O)[O-] ZINC000595285924 348212325 /nfs/dbraw/zinc/21/23/25/348212325.db2.gz BXRMEADOKPCNKY-SECBINFHSA-N 0 1 241.291 2.368 20 5 BEBDMN Cc1ccc([N+](=O)[O-])c(N(C)Cc2cnc[nH]2)c1 ZINC000596307548 348492663 /nfs/dbraw/zinc/49/26/63/348492663.db2.gz ZULKSVXVXREQHH-UHFFFAOYSA-N 0 1 246.270 2.263 20 5 BEBDMN CC1CN(Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000549808877 325516309 /nfs/dbraw/zinc/51/63/09/325516309.db2.gz YTDZEHJPSRKUCX-UHFFFAOYSA-N 0 1 206.245 2.047 20 5 BEBDMN CC[C@@H](NCC[N+](=O)[O-])c1ccc(C)c(F)c1 ZINC001642560301 1172372161 /nfs/dbraw/zinc/37/21/61/1172372161.db2.gz QIIUSUZLGJCNKX-GFCCVEGCSA-N 0 1 240.278 2.452 20 5 BEBDMN O=[N+]([O-])c1cccc2c1CC[C@@H]2NCCF ZINC000568532253 326363751 /nfs/dbraw/zinc/36/37/51/326363751.db2.gz DPLVFGDIEPCMOV-JTQLQIEISA-N 0 1 224.235 2.141 20 5 BEBDMN Cc1[nH]n(-c2cc([N+](=O)[O-])ccc2C)c(=O)c1C ZINC000601935399 371777875 /nfs/dbraw/zinc/77/78/75/371777875.db2.gz JHFLKCIFKYTULI-QMMMGPOBSA-N 0 1 247.254 2.262 20 5 BEBDMN C[C@H](CF)NCc1cccc([N+](=O)[O-])c1 ZINC000288479098 383895390 /nfs/dbraw/zinc/89/53/90/383895390.db2.gz POVKCTFWAOFNBI-MRVPVSSYSA-N 0 1 212.224 2.042 20 5 BEBDMN Cn1cccc1CNCc1ccc([N+](=O)[O-])cc1 ZINC000050595885 384101126 /nfs/dbraw/zinc/10/11/26/384101126.db2.gz TYCCKLMJXXRDRP-UHFFFAOYSA-N 0 1 245.282 2.223 20 5 BEBDMN O=[N+]([O-])c1ccccc1OCCN1CC=CCC1 ZINC000611517339 384177543 /nfs/dbraw/zinc/17/75/43/384177543.db2.gz RIRXQKJZFBCSNB-UHFFFAOYSA-N 0 1 248.282 2.236 20 5 BEBDMN C[C@H](NCc1cccc([N+](=O)[O-])c1)c1cn[nH]c1 ZINC000229883939 384280570 /nfs/dbraw/zinc/28/05/70/384280570.db2.gz DSAPGQWFZHLYAV-VIFPVBQESA-N 0 1 246.270 2.169 20 5 BEBDMN 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CCCN(C)Cc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000444614437 388517265 /nfs/dbraw/zinc/51/72/65/388517265.db2.gz WNMMINZUBWYZBT-UHFFFAOYSA-N 0 1 248.286 2.313 20 5 BEBDMN Cc1ccc([N+](=O)[O-])c(=NOCC(C)C)[nH]1 ZINC000276159436 388738142 /nfs/dbraw/zinc/73/81/42/388738142.db2.gz AXEBJYZXVXSBQT-UHFFFAOYSA-N 0 1 225.248 2.298 20 5 BEBDMN CCCN1CCc2c(cccc2[N+](=O)[O-])C1 ZINC000153345582 388964760 /nfs/dbraw/zinc/96/47/60/388964760.db2.gz DWJDISQBZCAYII-UHFFFAOYSA-N 0 1 220.272 2.363 20 5 BEBDMN CC1=CCC[N@H+](Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000339155113 168100253 /nfs/dbraw/zinc/10/02/53/168100253.db2.gz ODRLXKHSQAFURV-UHFFFAOYSA-N 0 1 248.282 2.452 20 5 BEBDMN CC1=CCC[N@@H+](Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000339155113 168100254 /nfs/dbraw/zinc/10/02/54/168100254.db2.gz ODRLXKHSQAFURV-UHFFFAOYSA-N 0 1 248.282 2.452 20 5 BEBDMN CCOCCN(C)Cc1cccc([N+](=O)[O-])c1 ZINC000152153770 170389989 /nfs/dbraw/zinc/38/99/89/170389989.db2.gz RGBDHCYFVZQEKV-UHFFFAOYSA-N 0 1 238.287 2.063 20 5 BEBDMN COCCN(C)[C@@H](C)c1ccccc1[N+](=O)[O-] ZINC000266624967 174282493 /nfs/dbraw/zinc/28/24/93/174282493.db2.gz HCLSVKSOUSHOLL-JTQLQIEISA-N 0 1 238.287 2.234 20 5 BEBDMN COc1ccc(CN[C@@H](C)CF)cc1[N+](=O)[O-] ZINC000288396134 175109168 /nfs/dbraw/zinc/10/91/68/175109168.db2.gz HMKBBWPLWUVGAO-QMMMGPOBSA-N 0 1 242.250 2.051 20 5 BEBDMN COc1ccc(CN[C@H](C)CF)cc1[N+](=O)[O-] ZINC000288396133 175111645 /nfs/dbraw/zinc/11/16/45/175111645.db2.gz HMKBBWPLWUVGAO-MRVPVSSYSA-N 0 1 242.250 2.051 20 5 BEBDMN C[C@@H]1[C@@H](C)CN1Cc1ccc([N+](=O)[O-])cc1 ZINC000293454278 177263511 /nfs/dbraw/zinc/26/35/11/177263511.db2.gz POWWIXPZOOJDRW-VHSXEESVSA-N 0 1 220.272 2.435 20 5 BEBDMN O=[N+]([O-])c1cnc2c(c1)CN(C1CCCC1)CC2 ZINC000542775709 325045625 /nfs/dbraw/zinc/04/56/25/325045625.db2.gz HNPAZIBNZLIUAW-UHFFFAOYSA-N 0 1 247.298 2.291 20 5 BEBDMN O=C(OCCCC1CCCC1)[C@@H]1CC1[N+](=O)[O-] ZINC000840671402 583407135 /nfs/dbraw/zinc/40/71/35/583407135.db2.gz UIOAFEDBSFLAQC-GHMZBOCLSA-N 0 1 241.287 2.165 20 5 BEBDMN O=C(OCC1CCCCCC1)[C@@H]1CC1[N+](=O)[O-] ZINC000840672586 583414374 /nfs/dbraw/zinc/41/43/74/583414374.db2.gz BWDAOELCDMDIRD-GHMZBOCLSA-N 0 1 241.287 2.165 20 5 BEBDMN C[C@H]1[C@@H](Nc2sccc2[N+](=O)[O-])CC[N@H+]1C ZINC000895737175 583717894 /nfs/dbraw/zinc/71/78/94/583717894.db2.gz SLKZJPXJJBVWKB-YUMQZZPRSA-N 0 1 241.316 2.161 20 5 BEBDMN C[C@H]1[C@@H](Nc2sccc2[N+](=O)[O-])CCN1C ZINC000895737175 583717895 /nfs/dbraw/zinc/71/78/95/583717895.db2.gz SLKZJPXJJBVWKB-YUMQZZPRSA-N 0 1 241.316 2.161 20 5 BEBDMN CC1(COC(=O)c2ccc([N+](=O)[O-])[nH]2)CCC1 ZINC000764123923 585460486 /nfs/dbraw/zinc/46/04/86/585460486.db2.gz DSXHBVNNFXASOC-UHFFFAOYSA-N 0 1 238.243 2.270 20 5 BEBDMN CCC[C@H](C)OC(=O)c1ccc([N+](=O)[O-])[nH]1 ZINC000786984083 585899662 /nfs/dbraw/zinc/89/96/62/585899662.db2.gz OYCAMRPFEUDMPX-ZETCQYMHSA-N 0 1 226.232 2.268 20 5 BEBDMN O=C(OCC1=CCCC1)c1ccc([N+](=O)[O-])[nH]1 ZINC000790827410 585970090 /nfs/dbraw/zinc/97/00/90/585970090.db2.gz ZIPHKZZNKRCZAZ-UHFFFAOYSA-N 0 1 236.227 2.190 20 5 BEBDMN Cc1cc(C)c(C)c(OC(=O)[C@@H]2CC2[N+](=O)[O-])c1 ZINC000841015716 587935357 /nfs/dbraw/zinc/93/53/57/587935357.db2.gz KNLVYOSWNAVQQD-GHMZBOCLSA-N 0 1 249.266 2.182 20 5 BEBDMN C[C@@H]1CCC[C@H](OC(=O)[C@@H]2CC2[N+](=O)[O-])[C@H]1C ZINC000841173408 587948419 /nfs/dbraw/zinc/94/84/19/587948419.db2.gz WLUYSTUHNJJLLA-QGKZMRNZSA-N 0 1 241.287 2.020 20 5 BEBDMN CC[C@H]1CCC[C@@H](OC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC000842308087 588015661 /nfs/dbraw/zinc/01/56/61/588015661.db2.gz SWUSNDZLGXESIN-LNFKQOIKSA-N 0 1 241.287 2.164 20 5 BEBDMN CC1(C)CCCC[C@H]1OC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000861295384 589157929 /nfs/dbraw/zinc/15/79/29/589157929.db2.gz IKEGKKCQFLEVJZ-OPRDCNLKSA-N 0 1 241.287 2.164 20 5 BEBDMN Cc1c(CN2CC(C)C2)cccc1[N+](=O)[O-] ZINC000877489308 590338695 /nfs/dbraw/zinc/33/86/95/590338695.db2.gz SZFXMMCRSYGSBT-UHFFFAOYSA-N 0 1 220.272 2.355 20 5 BEBDMN Cc1ccc(CN2CC[C@H]3C[C@H]32)cc1[N+](=O)[O-] ZINC000878316245 590542217 /nfs/dbraw/zinc/54/22/17/590542217.db2.gz HNKYKMKGXJNMOC-WCQYABFASA-N 0 1 232.283 2.497 20 5 BEBDMN CC[C@@H](C)CN(C)Cc1cccnc1[N+](=O)[O-] ZINC000886005400 592128691 /nfs/dbraw/zinc/12/86/91/592128691.db2.gz ADHGSFAKNFNLJO-SNVBAGLBSA-N 0 1 237.303 2.468 20 5 BEBDMN C[C@@H]1[C@@H](C)CCN1Cc1cccnc1[N+](=O)[O-] ZINC000886032568 592136363 /nfs/dbraw/zinc/13/63/63/592136363.db2.gz JCYHEDXBJNHKMR-VHSXEESVSA-N 0 1 235.287 2.220 20 5 BEBDMN CN(Cc1cccnc1[N+](=O)[O-])C[C@H]1CC1(C)C ZINC000886288586 592200793 /nfs/dbraw/zinc/20/07/93/592200793.db2.gz CKODARVIEMTWNU-LLVKDONJSA-N 0 1 249.314 2.468 20 5 BEBDMN CCN(Cn1cc([N+](=O)[O-])cn1)C1CCCC1 ZINC000123997550 634371462 /nfs/dbraw/zinc/37/14/62/634371462.db2.gz GNBHKJDOPPVJFQ-UHFFFAOYSA-N 0 1 238.291 2.013 20 5 BEBDMN CCN(Cn1nccc1[N+](=O)[O-])C1CCCC1 ZINC000124000542 634372291 /nfs/dbraw/zinc/37/22/91/634372291.db2.gz KSFOAZAKZFQNSJ-UHFFFAOYSA-N 0 1 238.291 2.013 20 5 BEBDMN CCC(N)=NOCc1c(F)cccc1[N+](=O)[O-] ZINC000728910566 636409246 /nfs/dbraw/zinc/40/92/46/636409246.db2.gz 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CN1CCC[C@@H](Oc2ccccc2[N+](=O)[O-])C1 ZINC001227481386 975462468 /nfs/dbraw/zinc/46/24/68/975462468.db2.gz VCIVVHKTGOBNKE-SNVBAGLBSA-N 0 1 236.271 2.068 20 5 BEBDMN Cc1cc(O)c([N+](=O)[O-])c(O[C@H](C)C2CC2)n1 ZINC001231259630 977547930 /nfs/dbraw/zinc/54/79/30/977547930.db2.gz OVVIEISHFDGNPO-SSDOTTSWSA-N 0 1 238.243 2.181 20 5 BEBDMN Cc1cc([N+](=O)[O-])ccc1CN[C@@H](C)CF ZINC000288389518 178271761 /nfs/dbraw/zinc/27/17/61/178271761.db2.gz GUOKQSBFNWHTIK-VIFPVBQESA-N 0 1 226.251 2.351 20 5 BEBDMN CSCCN(C)Cc1ccccc1[N+](=O)[O-] ZINC000097221894 398259307 /nfs/dbraw/zinc/25/93/07/398259307.db2.gz DAPOVVPDOPAWIB-UHFFFAOYSA-N 0 1 240.328 2.390 20 5 BEBDMN C[C@@H]1CN(C)[C@@H](C)CN1c1ccccc1[N+](=O)[O-] ZINC000351499547 136369074 /nfs/dbraw/zinc/36/90/74/136369074.db2.gz CQRLTYAGGNJIQV-WDEREUQCSA-N 0 1 249.314 2.124 20 5 BEBDMN O=[N+]([O-])c1cccc(OCCN2CC=CCC2)c1 ZINC000611517418 344748772 /nfs/dbraw/zinc/74/87/72/344748772.db2.gz AGYHLQAAHQOHPB-UHFFFAOYSA-N 0 1 248.282 2.236 20 5 BEBDMN O=[N+]([O-])c1ccc(CN2CC(C3CC3)C2)cc1 ZINC000589736691 346734603 /nfs/dbraw/zinc/73/46/03/346734603.db2.gz BFCNLXJDXPCOIW-UHFFFAOYSA-N 0 1 232.283 2.437 20 5 BEBDMN Cc1noc(CN2C[C@@H](C)C[C@@H]2C)c1[N+](=O)[O-] ZINC000595334762 348220491 /nfs/dbraw/zinc/22/04/91/348220491.db2.gz VVJZHRZHAMNCIC-YUMQZZPRSA-N 0 1 239.275 2.122 20 5 BEBDMN Cc1noc(CN2C[C@H](C)C[C@H]2C)c1[N+](=O)[O-] ZINC000595334755 348220668 /nfs/dbraw/zinc/22/06/68/348220668.db2.gz VVJZHRZHAMNCIC-HTQZYQBOSA-N 0 1 239.275 2.122 20 5 BEBDMN Cc1noc(CN2[C@H](C)CC[C@@H]2C)c1[N+](=O)[O-] ZINC000595338129 348220762 /nfs/dbraw/zinc/22/07/62/348220762.db2.gz FLDDUYJMAIWNBU-OCAPTIKFSA-N 0 1 239.275 2.264 20 5 BEBDMN C[C@@H]1CC[N@@H+](Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000092471176 353424725 /nfs/dbraw/zinc/42/47/25/353424725.db2.gz HQCDJOFEPRHXHT-SECBINFHSA-N 0 1 236.271 2.142 20 5 BEBDMN CC(=O)CSCc1cc(O)ccc1[N+](=O)[O-] ZINC000583011162 357460204 /nfs/dbraw/zinc/46/02/04/357460204.db2.gz IIOYIKFVVROVOP-UHFFFAOYSA-N 0 1 241.268 2.123 20 5 BEBDMN CN1CCN(c2ccccc2[N+](=O)[O-])CC1(C)C ZINC000601187918 371735298 /nfs/dbraw/zinc/73/52/98/371735298.db2.gz ZYMLQYAGCBFISZ-UHFFFAOYSA-N 0 1 249.314 2.125 20 5 BEBDMN CCN(CC)Cc1nc2cc([N+](=O)[O-])ccc2[nH]1 ZINC000059352978 372169956 /nfs/dbraw/zinc/16/99/56/372169956.db2.gz OKLVBCUTOFBBQS-UHFFFAOYSA-N 0 1 248.286 2.313 20 5 BEBDMN CO[C@H](C)[C@@H](C)NCc1csc([N+](=O)[O-])c1 ZINC000289424645 384101865 /nfs/dbraw/zinc/10/18/65/384101865.db2.gz BYDQLAPBHRYCCE-HTQZYQBOSA-N 0 1 244.316 2.169 20 5 BEBDMN CCc1c(C)[nH]n(-c2cccc([N+](=O)[O-])c2)c1=O ZINC000103316165 387391381 /nfs/dbraw/zinc/39/13/81/387391381.db2.gz GGRQHYCEYVVHDG-LLVKDONJSA-N 0 1 247.254 2.344 20 5 BEBDMN C[C@H](NCc1cnc[nH]1)c1ccccc1[N+](=O)[O-] ZINC000088750578 387723002 /nfs/dbraw/zinc/72/30/02/387723002.db2.gz QBIIHLJNAXDOQO-VIFPVBQESA-N 0 1 246.270 2.169 20 5 BEBDMN Cc1ccc([N+](=O)[O-])c(N[C@H](C)c2nnc[nH]2)c1 ZINC000226500978 388351675 /nfs/dbraw/zinc/35/16/75/388351675.db2.gz LVCJIIAQWNTLPP-MRVPVSSYSA-N 0 1 247.258 2.194 20 5 BEBDMN Cc1ccc([N+](=O)[O-])c(N2CCN(C)C[C@@H]2C)c1 ZINC000447070172 388451216 /nfs/dbraw/zinc/45/12/16/388451216.db2.gz RMWOOPKSUUJHOP-NSHDSACASA-N 0 1 249.314 2.044 20 5 BEBDMN Cc1ccc([N+](=O)[O-])c(N2CCN(C)C[C@H]2C)c1 ZINC000447070168 388735165 /nfs/dbraw/zinc/73/51/65/388735165.db2.gz RMWOOPKSUUJHOP-LLVKDONJSA-N 0 1 249.314 2.044 20 5 BEBDMN COCC(C)(C)NCc1csc([N+](=O)[O-])c1 ZINC000066995989 388691246 /nfs/dbraw/zinc/69/12/46/388691246.db2.gz ARLGCSTWZFLJCU-UHFFFAOYSA-N 0 1 244.316 2.171 20 5 BEBDMN O=[N+]([O-])CCN1CCCCC[C@H]1c1ccco1 ZINC000791053054 583385406 /nfs/dbraw/zinc/38/54/06/583385406.db2.gz SEHSGERYZSCLMC-NSHDSACASA-N 0 1 238.287 2.473 20 5 BEBDMN C[C@H]1[C@H](Nc2sccc2[N+](=O)[O-])CC[N@H+]1C ZINC000895737173 583717885 /nfs/dbraw/zinc/71/78/85/583717885.db2.gz SLKZJPXJJBVWKB-JGVFFNPUSA-N 0 1 241.316 2.161 20 5 BEBDMN C[C@H]1[C@H](Nc2sccc2[N+](=O)[O-])CCN1C ZINC000895737173 583717886 /nfs/dbraw/zinc/71/78/86/583717886.db2.gz SLKZJPXJJBVWKB-JGVFFNPUSA-N 0 1 241.316 2.161 20 5 BEBDMN O=[N+]([O-])CCNCc1cccc(C(F)(F)F)c1 ZINC000899859011 584242395 /nfs/dbraw/zinc/24/23/95/584242395.db2.gz FHXBLAHUCLYSRS-UHFFFAOYSA-N 0 1 248.204 2.072 20 5 BEBDMN C[C@@H]1CCC[C@@H](C2CN(CC[N+](=O)[O-])C2)C1 ZINC000899893124 584248552 /nfs/dbraw/zinc/24/85/52/584248552.db2.gz LNJFPBBJUIHKNB-GHMZBOCLSA-N 0 1 226.320 2.021 20 5 BEBDMN O=C(Nc1ccc(C2CC2)cc1)[C@@H]1C[C@H]1[N+](=O)[O-] ZINC000839716688 585338352 /nfs/dbraw/zinc/33/83/52/585338352.db2.gz FURSGHFWLDVHDE-VXGBXAGGSA-N 0 1 246.266 2.168 20 5 BEBDMN O=[N+]([O-])c1ccc(/C=C\Sc2c[nH]nn2)o1 ZINC000789920646 585953137 /nfs/dbraw/zinc/95/31/37/585953137.db2.gz FRRDOIAYSMWWPT-ARJAWSKDSA-N 0 1 238.228 2.069 20 5 BEBDMN CCCCCN(C(=O)[C@@H]1CC1[N+](=O)[O-])C(C)C ZINC000840277284 586589827 /nfs/dbraw/zinc/58/98/27/586589827.db2.gz MESLHSXNQLSUCD-GHMZBOCLSA-N 0 1 242.319 2.079 20 5 BEBDMN O=C(OC1CC2(CC2)C1)c1ccc([N+](=O)[O-])[nH]1 ZINC000835729632 587816124 /nfs/dbraw/zinc/81/61/24/587816124.db2.gz ZYPDCAAYBXILCJ-UHFFFAOYSA-N 0 1 236.227 2.022 20 5 BEBDMN C[C@@H]1CC[C@H](OC(=O)[C@@H]2CC2[N+](=O)[O-])[C@@H](C)C1 ZINC000841121234 587946953 /nfs/dbraw/zinc/94/69/53/587946953.db2.gz RGAGPZFDJTYYRH-QGKZMRNZSA-N 0 1 241.287 2.020 20 5 BEBDMN C[C@@H]1CCCC[C@@H]1COC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000849807875 588501976 /nfs/dbraw/zinc/50/19/76/588501976.db2.gz VYSMASTWXXDRSI-GWOFURMSSA-N 0 1 241.287 2.021 20 5 BEBDMN CN(Cc1cccnc1[N+](=O)[O-])C[C@@H]1CC1(C)C ZINC000886288587 592201288 /nfs/dbraw/zinc/20/12/88/592201288.db2.gz CKODARVIEMTWNU-NSHDSACASA-N 0 1 249.314 2.468 20 5 BEBDMN CC(C)c1cccc(CNCC[N+](=O)[O-])c1 ZINC000905219678 637702239 /nfs/dbraw/zinc/70/22/39/637702239.db2.gz MEVIBHLBDRDVEG-UHFFFAOYSA-N 0 1 222.288 2.176 20 5 BEBDMN O=[N+]([O-])CCN[C@@H]1CCc2ccc(Cl)cc21 ZINC000905397654 637795467 /nfs/dbraw/zinc/79/54/67/637795467.db2.gz GMSIOFJYVOYCLB-LLVKDONJSA-N 0 1 240.690 2.194 20 5 BEBDMN O=[N+]([O-])CCN1CCC[C@H](c2ccccc2)C1 ZINC000930564801 639811422 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/nfs/dbraw/zinc/43/65/78/712436578.db2.gz DUKHJHKNORBBQD-NSHDSACASA-N 0 1 235.287 2.019 20 5 BEBDMN O=[N+]([O-])c1cc(CN[C@@H]2C=CCC2)cs1 ZINC000698212459 965104747 /nfs/dbraw/zinc/10/47/47/965104747.db2.gz GREQHKCFLFFWLH-SECBINFHSA-N 0 1 224.285 2.465 20 5 BEBDMN O=[N+]([O-])c1cc(F)cc(Nc2ccncc2)c1 ZINC001216480418 971095398 /nfs/dbraw/zinc/09/53/98/971095398.db2.gz AVDGQPGWQKGCDL-UHFFFAOYSA-N 0 1 233.202 2.294 20 5 BEBDMN CCC=CNc1c(Cl)cncc1[N+](=O)[O-] ZINC001170767459 971766464 /nfs/dbraw/zinc/76/64/64/971766464.db2.gz ISKBUWAUFIOCPF-ONEGZZNKSA-N 0 1 227.651 2.401 20 5 BEBDMN CO[C@@H](C)CCOc1cc(O)ccc1[N+](=O)[O-] ZINC001225491565 974527353 /nfs/dbraw/zinc/52/73/53/974527353.db2.gz QLKZKRMASNSKRV-QMMMGPOBSA-N 0 1 241.243 2.104 20 5 BEBDMN CCOC[C@@H](C)Oc1cc(O)ccc1[N+](=O)[O-] ZINC001225491454 974527901 /nfs/dbraw/zinc/52/79/01/974527901.db2.gz ORURZEVIJFCYJV-MRVPVSSYSA-N 0 1 241.243 2.104 20 5 BEBDMN Cn1cncc1Nc1cccc([N+](=O)[O-])c1 ZINC001204439834 966996065 /nfs/dbraw/zinc/99/60/65/966996065.db2.gz LZOHSTLBOAVZGA-UHFFFAOYSA-N 0 1 218.216 2.072 20 5 BEBDMN CCC[C@H](NCC[N+](=O)[O-])c1ccccc1 ZINC001333894063 976145919 /nfs/dbraw/zinc/14/59/19/976145919.db2.gz KRYMQIWKAXNZGN-LBPRGKRZSA-N 0 1 222.288 2.394 20 5 BEBDMN O=[N+]([O-])CCN1CCCC[C@@H]1c1ccccc1 ZINC001334783574 976657351 /nfs/dbraw/zinc/65/73/51/976657351.db2.gz HXTABQWAYFMOLS-CYBMUJFWSA-N 0 1 234.299 2.490 20 5 BEBDMN O=[N+]([O-])c1ccc(Nc2ccnc(CO)c2)cc1 ZINC001174477380 976796842 /nfs/dbraw/zinc/79/68/42/976796842.db2.gz PWMUCAXXTBYWET-UHFFFAOYSA-N 0 1 245.238 2.226 20 5 BEBDMN C[C@@H]1CN(Cc2ccccc2[N+](=O)[O-])[C@H]1C ZINC000293405626 398196796 /nfs/dbraw/zinc/19/67/96/398196796.db2.gz MAGCNCLIQVJUFS-ZJUUUORDSA-N 0 1 220.272 2.435 20 5 BEBDMN Cc1cc([N+](=O)[O-])ccc1CN[C@H](C)CF ZINC000288389516 178271822 /nfs/dbraw/zinc/27/18/22/178271822.db2.gz GUOKQSBFNWHTIK-SECBINFHSA-N 0 1 226.251 2.351 20 5 BEBDMN CC[C@@H](NCC(C)=O)c1cccc([N+](=O)[O-])c1 ZINC000602804503 349743675 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BEBDMN O=[N+]([O-])c1ccc([O-])cc1C[NH+](C1CC1)C1CC1 ZINC000599600195 349232070 /nfs/dbraw/zinc/23/20/70/349232070.db2.gz POUAHGULDIATBE-UHFFFAOYSA-N 0 1 248.282 2.427 20 5 BEBDMN CCN(CC)Cc1ccc([N+](=O)[O-])cc1OC ZINC000430210906 201153817 /nfs/dbraw/zinc/15/38/17/201153817.db2.gz WBDRHLXUIXNIJG-UHFFFAOYSA-N 0 1 238.287 2.445 20 5 BEBDMN CC(C)CC1(C)CCN(CC[N+](=O)[O-])CC1 ZINC001643303624 1172454905 /nfs/dbraw/zinc/45/49/05/1172454905.db2.gz VPOBKQNZKDVUIA-UHFFFAOYSA-N 0 1 228.336 2.411 20 5 BEBDMN C[C@H]1CN(c2ccccc2[N+](=O)[O-])C[C@H](C)N1C ZINC000338791380 383830110 /nfs/dbraw/zinc/83/01/10/383830110.db2.gz FCXVCXBJGVKMNU-QWRGUYRKSA-N 0 1 249.314 2.124 20 5 BEBDMN Cc1nc([C@@H](C)Nc2ccccc2[N+](=O)[O-])n[nH]1 ZINC000286617302 383900377 /nfs/dbraw/zinc/90/03/77/383900377.db2.gz UJUWZIDNMFHRPE-SSDOTTSWSA-N 0 1 247.258 2.194 20 5 BEBDMN Cc1nc([C@@H](C)Nc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000343948531 385736439 /nfs/dbraw/zinc/73/64/39/385736439.db2.gz HKAXOIICYKMTMF-SSDOTTSWSA-N 0 1 247.258 2.194 20 5 BEBDMN C[C@H](NCCF)c1ccc([N+](=O)[O-])cc1 ZINC000281146281 388792299 /nfs/dbraw/zinc/79/22/99/388792299.db2.gz UXMWDCPMUXPRMR-QMMMGPOBSA-N 0 1 212.224 2.215 20 5 BEBDMN CC(C)Oc1cc2[nH]ncc2cc1[N+](=O)[O-] ZINC000077045797 167289255 /nfs/dbraw/zinc/28/92/55/167289255.db2.gz MDLTVYZCSSUQJR-UHFFFAOYSA-N 0 1 221.216 2.258 20 5 BEBDMN CC[C@@H]1CC[N@@H+]1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000332045961 171025835 /nfs/dbraw/zinc/02/58/35/171025835.db2.gz YXMRBNPRFKYLEV-SNVBAGLBSA-N 0 1 236.271 2.285 20 5 BEBDMN CC[C@@H]1CC[N@H+]1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000332045961 171025836 /nfs/dbraw/zinc/02/58/36/171025836.db2.gz YXMRBNPRFKYLEV-SNVBAGLBSA-N 0 1 236.271 2.285 20 5 BEBDMN C[C@@H]1CCC[N@H+]1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000330446617 176109027 /nfs/dbraw/zinc/10/90/27/176109027.db2.gz DYNJMESOIBECMN-SECBINFHSA-N 0 1 236.271 2.285 20 5 BEBDMN CCN1CCN(c2cccc(C)c2[N+](=O)[O-])CC1 ZINC000275504182 535749577 /nfs/dbraw/zinc/74/95/77/535749577.db2.gz TVRBDOHJQFLIOD-UHFFFAOYSA-N 0 1 249.314 2.045 20 5 BEBDMN O=C(OCCCC1CC1)c1ccc([N+](=O)[O-])[nH]1 ZINC000893331690 583106086 /nfs/dbraw/zinc/10/60/86/583106086.db2.gz KDLTXSXQHBAYEH-UHFFFAOYSA-N 0 1 238.243 2.270 20 5 BEBDMN O=[N+]([O-])CCN[C@@H]1CCSc2ccccc21 ZINC000899870383 584244259 /nfs/dbraw/zinc/24/42/59/584244259.db2.gz MQMPEVHQSKTJIO-SNVBAGLBSA-N 0 1 238.312 2.090 20 5 BEBDMN O=[N+]([O-])CCN[C@H]1CCc2c1cccc2Cl ZINC000899873569 584245091 /nfs/dbraw/zinc/24/50/91/584245091.db2.gz RTIXTXVDZODRAZ-NSHDSACASA-N 0 1 240.690 2.194 20 5 BEBDMN CC(C)c1ccc(CNCC[N+](=O)[O-])cc1 ZINC000899874065 584245339 /nfs/dbraw/zinc/24/53/39/584245339.db2.gz YLZDJXIZOIINMW-UHFFFAOYSA-N 0 1 222.288 2.176 20 5 BEBDMN O=[N+]([O-])CCNCc1ccc(C(F)(F)F)cc1 ZINC000899865727 584245693 /nfs/dbraw/zinc/24/56/93/584245693.db2.gz TYLXQXVBQXLPCG-UHFFFAOYSA-N 0 1 248.204 2.072 20 5 BEBDMN C[C@H]1C[C@H](OC(=O)[C@@H]2CC2[N+](=O)[O-])C[C@@H](C)C1 ZINC000842311587 584891972 /nfs/dbraw/zinc/89/19/72/584891972.db2.gz AFRQYOFFFNTQOW-ZKKRXERASA-N 0 1 241.287 2.020 20 5 BEBDMN C[C@@H]1CC[C@H](OC(=O)[C@@H]2CC2[N+](=O)[O-])C[C@@H]1C ZINC000842337797 584892408 /nfs/dbraw/zinc/89/24/08/584892408.db2.gz ISOBCISOWJXDSV-ZKKRXERASA-N 0 1 241.287 2.020 20 5 BEBDMN O=C(OCC1CC=CC1)c1ccc([N+](=O)[O-])[nH]1 ZINC000750361833 585213430 /nfs/dbraw/zinc/21/34/30/585213430.db2.gz WBSWUUBXWKTLAD-UHFFFAOYSA-N 0 1 236.227 2.046 20 5 BEBDMN O=[N+]([O-])CCN1CCC(Cc2ccccc2)CC1 ZINC000791052772 585972697 /nfs/dbraw/zinc/97/26/97/585972697.db2.gz CLWYKDTXAYZFNZ-UHFFFAOYSA-N 0 1 248.326 2.218 20 5 BEBDMN CC(C)N(CC[N+](=O)[O-])Cc1ccccc1 ZINC000791054820 585973345 /nfs/dbraw/zinc/97/33/45/585973345.db2.gz YTTFBBSLJNHCQN-UHFFFAOYSA-N 0 1 222.288 2.174 20 5 BEBDMN CCC[C@H](C)[C@@H](C)OC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000842341115 588019218 /nfs/dbraw/zinc/01/92/18/588019218.db2.gz WVNPCZKLUPDCFP-SGIHWFKDSA-N 0 1 229.276 2.020 20 5 BEBDMN O=C(O[C@@H]1CCC=CCCC1)[C@@H]1CC1[N+](=O)[O-] ZINC000861228622 589153546 /nfs/dbraw/zinc/15/35/46/589153546.db2.gz LRFNJDVJKPNDBL-GMTAPVOTSA-N 0 1 239.271 2.084 20 5 BEBDMN C[C@@H]1C[C@H](C)CN(Cc2cccnc2[N+](=O)[O-])C1 ZINC000885943752 592111956 /nfs/dbraw/zinc/11/19/56/592111956.db2.gz BRBINZUIIFUFON-PHIMTYICSA-N 0 1 249.314 2.468 20 5 BEBDMN C[C@H]1CCN(Cc2cccnc2[N+](=O)[O-])[C@H]1C ZINC000886032567 592136445 /nfs/dbraw/zinc/13/64/45/592136445.db2.gz JCYHEDXBJNHKMR-UWVGGRQHSA-N 0 1 235.287 2.220 20 5 BEBDMN O=[N+]([O-])CCNCc1ccc(C2CCC2)cc1 ZINC000905234847 637721013 /nfs/dbraw/zinc/72/10/13/637721013.db2.gz WICCKAYVSREMTL-UHFFFAOYSA-N 0 1 234.299 2.320 20 5 BEBDMN CSc1ccccc1[C@@H](C)NCC[N+](=O)[O-] ZINC000930331863 639711412 /nfs/dbraw/zinc/71/14/12/639711412.db2.gz BLUQRPYXSLBWPI-SECBINFHSA-N 0 1 240.328 2.336 20 5 BEBDMN Cc1cc([C@@H](C)NCC[N+](=O)[O-])ccc1F ZINC000930599061 639815594 /nfs/dbraw/zinc/81/55/94/639815594.db2.gz WBFDIQIQMMMNBE-SECBINFHSA-N 0 1 226.251 2.061 20 5 BEBDMN Cc1cccc(C2(NCC[N+](=O)[O-])CCC2)c1 ZINC000930815426 639915493 /nfs/dbraw/zinc/91/54/93/639915493.db2.gz COCMIOVCJIOPFK-UHFFFAOYSA-N 0 1 234.299 2.241 20 5 BEBDMN C[C@@H](N(C)Cn1cc([N+](=O)[O-])cn1)C(C)(C)C ZINC000914569085 641736219 /nfs/dbraw/zinc/73/62/19/641736219.db2.gz SBNNMSOTJJYTNM-SECBINFHSA-N 0 1 240.307 2.115 20 5 BEBDMN Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])[nH]1 ZINC000916852073 641982593 /nfs/dbraw/zinc/98/25/93/641982593.db2.gz IPCKRFWMYCRMLF-UHFFFAOYSA-N 0 1 246.222 2.451 20 5 BEBDMN CC/C=C/COC(=O)c1ccc([N+](=O)[O-])[nH]1 ZINC000919666641 642370059 /nfs/dbraw/zinc/37/00/59/642370059.db2.gz ZRYQNRYKTDEMNM-ONEGZZNKSA-N 0 1 224.216 2.046 20 5 BEBDMN O=C(OC1CCCCC1)c1ccc([N+](=O)[O-])[nH]1 ZINC000920105266 642437282 /nfs/dbraw/zinc/43/72/82/642437282.db2.gz NNWRNCDNBAQBCZ-UHFFFAOYSA-N 0 1 238.243 2.412 20 5 BEBDMN CCOc1ccc([C@H](C)NCC[N+](=O)[O-])cc1 ZINC000930187234 646484504 /nfs/dbraw/zinc/48/45/04/646484504.db2.gz LIMQHRUOJBAWCN-JTQLQIEISA-N 0 1 238.287 2.013 20 5 BEBDMN